tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate

C23H26ClN3O3 — CID 139301791

IUPACtert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26ClN3O3/c1-14-13-27(9-7-16(14)22(28)30-23(2,3)4)20-17-6-5-15(21-25-8-10-29-21)11-19(17)26-12-18(20)24/h5-6,8,10-12,14,16H,7,9,13H2,1-4H3/t14-,16+/m1/s1
InChIKeyHYSBZSNSQUPYGB-ZBFHGGJFSA-N
MW427.93 g/mol
LogP5.35
Rot. Bonds3

About tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate

tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate (PubChem CID 139301791) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate
PubChem CID139301791
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Nametert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate
SMILESC[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C23H26ClN3O3/c1-14-13-27(9-7-16(14)22(28)30-23(2,3)4)20-17-6-5-15(21-25-8-10-29-21)11-19(17)26-12-18(20)24/h5-6,8,10-12,14,16H,7,9,13H2,1-4H3/t14-,16+/m1/s1
InChIKeyHYSBZSNSQUPYGB-ZBFHGGJFSA-N
XLogP5.35
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate (CID 139301791) is tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate is C[C@@H]1CN(c2c(Cl)cnc3cc(-c4ncco4)ccc23)CC[C@@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate?
The InChIKey is HYSBZSNSQUPYGB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-14-13-27(9-7-16(14)22(28)30-23(2,3)4)20-17-6-5-15(21-25-8-10-29-21)11-19(17)26-12-18(20)24/h5-6,8,10-12,14,16H,7,9,13H2,1-4H3/t14-,16+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate?
tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate has a molecular weight of 427.93 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-1-[3-chloro-7-(1,3-oxazol-2-yl)quinolin-4-yl]-3-methylpiperidine-4-carboxylate is sourced from PubChem (CID 139301791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).